diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate

C19H23N3O6 — CID 99903586

IUPACdiethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)[C@H]1CCCN1c1nc2ccccc2o1)C(=O)OCC
InChIInChI=1S/C19H23N3O6/c1-3-26-17(24)15(18(25)27-4-2)21-16(23)13-9-7-11-22(13)19-20-12-8-5-6-10-14(12)28-19/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyQQNKBJJNNNAJJF-CYBMUJFWSA-N
MW389.41 g/mol
LogP1.41
Rot. Bonds7

About diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate

diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate (PubChem CID 99903586) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate
PubChem CID99903586
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Namediethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)[C@H]1CCCN1c1nc2ccccc2o1)C(=O)OCC
InChIInChI=1S/C19H23N3O6/c1-3-26-17(24)15(18(25)27-4-2)21-16(23)13-9-7-11-22(13)19-20-12-8-5-6-10-14(12)28-19/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyQQNKBJJNNNAJJF-CYBMUJFWSA-N
XLogP1.41
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-acetylphenyl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 97427914
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 124878584
(2S)-1-(1,3-benzoxazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 124759150
1-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 133307057
tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate
CID 126850572
1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
CID 71809846
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
CID 90618857
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 97427865
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
1-(1,3-benzoxazol-2-yl)-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]piperidine-2-carboxamide
CID 18340171

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate (CID 99903586) is diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate is CCOC(=O)C(NC(=O)[C@H]1CCCN1c1nc2ccccc2o1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate?
The InChIKey is QQNKBJJNNNAJJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-3-26-17(24)15(18(25)27-4-2)21-16(23)13-9-7-11-22(13)19-20-12-8-5-6-10-14(12)28-19/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,21,23)/t13-/m1/s1.
What are the key properties of diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate?
diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate has a molecular weight of 389.41 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate is sourced from PubChem (CID 99903586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).